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2154-67-8 molecular structure
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ol

ChemBase ID: 81973
Molecular Formular: C9H14NO3
Molecular Mass: 184.21236
Monoisotopic Mass: 184.09736831
SMILES and InChIs

SMILES:
N1(C(C(=CC1(C)C)C(=O)O)(C)C)[O]
Canonical SMILES:
OC(=O)C1=CC(N(C1(C)C)[O])(C)C
InChI:
InChI=1S/C9H14NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h5H,1-4H3,(H,11,12)
InChIKey:
QILCUDCYZVIAQH-UHFFFAOYSA-N

Cite this record

CBID:81973 http://www.chembase.cn/molecule-81973.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ol
IUPAC Traditional name
ump 5'-end residue
Synonyms
1-Oxy-2,2,5,5-tetramethyl-3-pyrroline-3-carboxylic acid
free radical
2,5-Dihydro-1-oxy-2,2,5,5-tetramethylpyrrole-3-carboxylic acid, free radical
CAS Number
2154-67-8
MDL Number
MFCD00041847
PubChem SID
162069092
PubChem CID
2735145

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR24671 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735145 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.527743  H Acceptors
H Donor LogD (pH = 5.5) -0.31973723 
LogD (pH = 7.4) -2.0911064  Log P 0.6953071 
Molar Refractivity 47.7991 cm3 Polarizability 18.609072 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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